GENERAL INFO

Title: 000295913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -623.187604897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0051 -4.4485 3.3727 8.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1954 -64.8700 -69.8872 -3.2650 -4.7800 4.9887

JOB |

Energies

Energy Value Units
SCF Done: -623.187611353 Eh
Zero-point correction 0.160203 Eh
Thermal correction to Energy 0.172076 Eh
Thermal correction to Enthalpy 0.173020 Eh
Thermal correction to Gibbs Free Energy 0.121216 Eh
Sum of electronic and zero-point Energies -623.027408 Eh
Sum of electronic and thermal Energies -623.015535 Eh
Sum of electronic and thermal Enthalpies -623.014591 Eh
Sum of electronic and thermal Free Energies -623.066395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3618 3.6578 -3.6570 8.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4476 -63.6764 -71.6950 4.2213 3.8914 4.3718

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